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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457530
CHEMBL457530
Compound Name
ChEMBL Synonyms N',N'-Dimethylarginine Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C8H18N4O2

Additional synonyms for CHEMBL457530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=N)NCCC[C@H](N)C(=O)O
Standard InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5 ...
Download InChI
Standard InChI Key YDGMGEXADBMOMJ-LURJTMIESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL457530

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
202.3 202.143 -3.42 7 102.44 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.5 14.55 -.72 -4.18 0 14 0.2

Structural Alerts

There are 7 structural alerts for CHEMBL457530. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YDGMGEXADBMOMJ-LURJTMIESA-N
PubChem SID: 11111070 SID: 90341201
Wikipedia Asymmetric_dimethylarginine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457530



ACToR 63937-30-4 30315-93-6
BindingDB 92901
Brenda 7823 7914 6006 156345 127306 77077 21871 116177 46350
ChEBI 17929
DrugBank DB01686
eMolecules 10138983
EPA CompTox Dashboard DTXSID6036758
FDA SRS 63CV1GEK3Y
Guide to Pharmacology 5229
Human Metabolome Database HMDB0001539
IBM Patent System 8554016ACBC0AAF4AC0769E4E22DE8DA
KEGG Ligand C03626
Metabolights MTBLC17929
MolPort MolPort-009-018-779
Nikkaji J440.804G
PDBe DA2
PubChem 123831
PubChem: Thomson Pharma 15220045 15171730
SureChEMBL SCHEMBL196828
ZINC ZINC000001529718

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YDGMGEXADBMOMJ-LURJTMIESA-N spacer
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